2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C11H13BrFN5O2S — CID 106491710

IUPAC2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(Br)c(F)cc1N)c1nncn1C
InChIInChI=1S/C11H13BrFN5O2S/c1-6(11-16-15-5-18(11)2)17-21(19,20)10-3-7(12)8(13)4-9(10)14/h3-6,17H,14H2,1-2H3
InChIKeyIHFXZKGRPPVZHL-UHFFFAOYSA-N
MW378.23 g/mol
LogP1.34
Rot. Bonds4

About 2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 106491710) has the molecular formula C11H13BrFN5O2S and a molecular weight of 378.23 g/mol. Its IUPAC name is 2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID106491710
Molecular FormulaC11H13BrFN5O2S
Molecular Weight378.23 g/mol
Exact Mass377.00
IUPAC Name2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(Br)c(F)cc1N)c1nncn1C
InChIInChI=1S/C11H13BrFN5O2S/c1-6(11-16-15-5-18(11)2)17-21(19,20)10-3-7(12)8(13)4-9(10)14/h3-6,17H,14H2,1-2H3
InChIKeyIHFXZKGRPPVZHL-UHFFFAOYSA-N
XLogP1.34
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 62119723
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
2-amino-5-bromo-4-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106492105
2-amino-5-bromo-4-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106491683
methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491644
2-amino-5-bromo-4-fluoro-N-[1-(furan-2-yl)ethyl]benzenesulfonamide
CID 106491416
4-amino-2-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 62056450
2-amino-5-bromo-N-(3-ethylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 106491799
2-amino-5-bromo-4-fluoro-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106492061
2-amino-5-bromo-4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106491907
2-amino-5-bromo-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 106491310
2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
CID 55037691

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 106491710) is 2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cc(Br)c(F)cc1N)c1nncn1C.
What is the InChIKey of 2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is IHFXZKGRPPVZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN5O2S/c1-6(11-16-15-5-18(11)2)17-21(19,20)10-3-7(12)8(13)4-9(10)14/h3-6,17H,14H2,1-2H3.
What are the key properties of 2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 378.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106491710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).